ISDA: 8AYN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OLR

IUPAC Name: 6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccc(Cc3ccn(-c4ccccn4)n3)cc2s1

InChI: InChI=1S/C16H12N4OS/c21-16-18-13-5-4-11(10-14(13)22-16)9-12-6-8-20(19-12)15-3-1-2-7-17-15/h1-8,10H,9H2,(H,18,21)

InChI Key: NHTCDPUYTNRSOF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 N4 O3 S

Molecular weight: 382.436

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1
InChIKey	InChI	1.06	HLTKOFPQDKJCAN-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
SMILES	CACTVS	3.385	C[CH](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO

Chemical Database Mapping